5352876
  CDK     0512222200

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3645   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:191436

> <NAME>
Trans, trans-3,5-Octadien-2-one

> <STAR>
2

> <IUPAC_NAME>
(3E,5E)-octa-3,5-dien-2-one

> <FORMULA>
C8H12O

> <MASS>
124.183

> <MONOISOTOPIC_MASS>
124.08882

> <CHARGE>
0

> <SMILES>
O=C(\C=C\C=C\CC)C

> <INCHI>
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

> <INCHIKEY>
LWRKMRFJEUFXIB-YTXTXJHMSA-N

> <CAS_REGISTRY_NUMBER>
38284-27-4

> <CHEMIDPLUS>
38284-27-4

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA12000017

$$$$